9-[(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]nonanamide

C28H45NO2 — CID 57141309

About 9-[(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]nonanamide

9-[(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]nonanamide (PubChem CID 57141309) has the molecular formula C28H45NO2 and a molecular weight of 427.67 g/mol. Its IUPAC name is 9-[(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]nonanamide.

Molecular Properties

• Compound Name: 9-[(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]nonanamide
• PubChem CID: 57141309
• Molecular Formula: C28H45NO2
• Molecular Weight: 427.67 g/mol
• Exact Mass: 427.35
• IUPAC Name: 9-[(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]nonanamide
• SMILES: C[C@@]12CCC[C@H]1[C@@H]1[C@H](CCCCCCCCC(N)=O)CC3=CC(=O)CC[C@]3(C)[C@H]1CC2
• InChI: InChI=1S/C28H45NO2/c1-27-15-9-11-23(27)26-20(10-7-5-3-4-6-8-12-25(29)31)18-21-19-22(30)13-17-28(21,2)24(26)14-16-27/h19-20,23-24,26H,3-18H2,1-2H3,(H2,29,31)/t20-,23+,24+,26+,27+,28+/m1/s1
• InChIKey: BNDSKQHOWBKQPH-UELGWYSCSA-N
• XLogP: 6.74
• TPSA: 60.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.67
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]nonanamide?

The IUPAC name of 9-[(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]nonanamide (CID 57141309) is 9-[(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]nonanamide.

What is the SMILES notation for 9-[(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]nonanamide?

The canonical SMILES for 9-[(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]nonanamide is C[C@@]12CCC[C@H]1[C@@H]1[C@H](CCCCCCCCC(N)=O)CC3=CC(=O)CC[C@]3(C)[C@H]1CC2.

What is the InChIKey of 9-[(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]nonanamide?

The InChIKey is BNDSKQHOWBKQPH-UELGWYSCSA-N. The full InChI is InChI=1S/C28H45NO2/c1-27-15-9-11-23(27)26-20(10-7-5-3-4-6-8-12-25(29)31)18-21-19-22(30)13-17-28(21,2)24(26)14-16-27/h19-20,23-24,26H,3-18H2,1-2H3,(H2,29,31)/t20-,23+,24+,26+,27+,28+/m1/s1.

What are the key properties of 9-[(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]nonanamide?

9-[(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]nonanamide has a molecular weight of 427.67 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]nonanamide is sourced from PubChem (CID 57141309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).